1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride

C12H14Cl2F6N2 — CID 171278008

IUPAC1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc([C@@H](N2CCNCC2)C(F)(F)F)cc(F)c1F
InChIInChI=1S/C12H12F6N2.2ClH/c13-8-5-7(6-9(14)10(8)15)11(12(16,17)18)20-3-1-19-2-4-20;;/h5-6,11,19H,1-4H2;2*1H/t11-;;/m1../s1
InChIKeyAPVQYTIZPXTBNT-NVJADKKVSA-N
MW371.15 g/mol
LogP3.46
Rot. Bonds2

About 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride

1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171278008) has the molecular formula C12H14Cl2F6N2 and a molecular weight of 371.15 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171278008
Molecular FormulaC12H14Cl2F6N2
Molecular Weight371.15 g/mol
Exact Mass370.04
IUPAC Name1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc([C@@H](N2CCNCC2)C(F)(F)F)cc(F)c1F
InChIInChI=1S/C12H12F6N2.2ClH/c13-8-5-7(6-9(14)10(8)15)11(12(16,17)18)20-3-1-19-2-4-20;;/h5-6,11,19H,1-4H2;2*1H/t11-;;/m1../s1
InChIKeyAPVQYTIZPXTBNT-NVJADKKVSA-N
XLogP3.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311
1-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171277142
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(1S)-2,2,2-trifluoro-1-(2,4,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171290146
2,6-dimethyl-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277630
1-[(1S)-1-(3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171286289
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
CID 171177666
1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287544
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621
1-[(1R)-2,2,2-trifluoro-1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 171179703

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride (CID 171278008) is 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc([C@@H](N2CCNCC2)C(F)(F)F)cc(F)c1F.
What is the InChIKey of 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is APVQYTIZPXTBNT-NVJADKKVSA-N. The full InChI is InChI=1S/C12H12F6N2.2ClH/c13-8-5-7(6-9(14)10(8)15)11(12(16,17)18)20-3-1-19-2-4-20;;/h5-6,11,19H,1-4H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 371.15 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).